Canonical Smiles : C(/C#CC#CC)=C1/OC2(C=C1)OCCC2
Inchi Key : WTRXKCNFPMTAJV-GHXNOFRVSA-N
IUPAC : (2Z)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene
Pubchem ID : 5352494
Smiles : CC#CC#C/C=C1/C=CC2(CCCO2)O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 200.08
Volume : 218.053
Density : 0.918
nHA : 2
nHD : 0
nRot : 0
nRing : 2
Max Ring : 5
nHet: 2
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 1
TPSA : 18.46
logS : -3.43
logP: 2.854
logD7.4 : 2.639
ABSORPTION
Caco-2 Permeability : -4.232
MDCK Permeability : 0.000029874
Pgp-inhibitor : 0.003
Pgp-substrate : 0
HIA : 0.005
F20% : 0.922
F30% : 0.995
DISTRIBUTION
PPB : 1.00263
VD : 2.109
BBB Penetration : 0.034
Fu : 0.0298554
METABOLISM
CYP 1A2 inhibitor : 0.802
CYP 1A2 substrate : 0.416
CYP 2C19 inhibitor : 0.929
CYP 2C19 substrate : 0.758
CYP 2C9 inhibitor : 0.887
CYP 2C9 substrate : 0.081
CYP 2D6 inhibitor : 0.732
CYP 2D6 substrate : 0.125
CYP 3A4 inhibitor : 0.945
CYP 3A4 substrate : 0.664
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MEDICINAL CHEMISTRY
QED : 0.557
SAscore : 5.002
Fsp : 0.385
MCE-18 : 34.444
NPscore : 3.336
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.001
H-HT : 0.993
DILI : 0.977
AMES Toxicity : 0.953
Rat Oral Acute Toxicity : 0.736
FDAMDD : 0.876
Skin Sensitization : 0.943
Carcinogencity : 0.853
Eye Corrosion : 0.726
Eye Irritation : 0.888
Respiratory Toxicity : 0.956
Bioconcentration Factor : 1.163
IGC50 : 4.534
LC50FM : 6.012
LC50DM : 5.226
NR-AR : 0.002
NR-AR-LBD: 0.605
NR-AhR : 0.863
NR-Aromatase : 0.959
NR-ER : 0.084
NR-ER-LBD : 0.401
NR-PPAR-gamma : 0.878
SR-ARE : 0.972
SR-ATAD5 : 0.795
SR-HSE : 0.841
SR-MMP : 0.57
SR-p53 : 0.981
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 3
FAF-Drugs4 Rule : 3
EXCRETION
CL : 13.776
t1/2 : 0.169
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